Glycoside
GD151590
Name:
1-({5-[2-(2-aminopiperidin-1-ium-4-yl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-hydroxy-4-(hydroxymethyl)-7-({[iminiumyl(methylamino)methyl]amino}methyl)-3-methoxy-6-methyl-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C38H43O14N6Smiles:
CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(OC3OC(O)(CO)C(O)(CC(CN4C(=O)C=CC4=[O+])c4ccnc([NH3+])c4)C(O)C3O)cc(OC)c(CO)c1C2=OAglycone:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1.CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=OSugarmoiety:
OCC1(O)OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.37 |
| AlogP: | -2.54 | Num_rotatable_bonds: | 12 |
| MolWt: | 807.79 | Num_heavy_atoms: | 58 |
| TPSA: | 332.09 | NumAromaticRings: | 3 |
Unique Aglycone
AD45476
Formula: C20H21O6N3
Smiles:
CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=O| HBA: | 9 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.25 |
| AlogP: | 0.93 | Num_rotatable_bonds: | 4 |
| MolWt: | 399.4 | Num_heavy_atoms: | 29 |
| TPSA: | 151.97 | NumAromaticRings: | 2 |
AD46194
Formula: C12H15O2N3
Smiles:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.25 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 3 |
| MolWt: | 233.27 | Num_heavy_atoms: | 17 |
| TPSA: | 82.24 | NumAromaticRings: | 1 |
